PubChemLite - 356783-01-2 (C10H16N3O15P3)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)C(=N1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H16N3O15P3/c11-8(16)5-9(17)13(2-1-12-5)10-7(15)6(14)4(26-10)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-7,10,14-15H,3H2,(H2,11,16)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

VQEPRFYKDAUNNK-KQYNXXCUSA-N

Compound name

[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.98671	190.4
[M+Na]+	533.96865	194.0
[M-H]-	509.97215	188.3
[M+NH4]+	529.01325	190.6
[M+K]+	549.94259	189.2
[M+H-H2O]+	493.97669	176.9
[M+HCOO]-	555.97763	193.6
[M+CH3COO]-	569.99328	231.1
[M+Na-2H]-	531.95410	195.1
[M]+	510.97888	181.0
[M]-	510.97998	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.98671

190.4

[M+Na]+

533.96865

194.0

[M-H]-

509.97215

188.3

[M+NH4]+

529.01325

190.6

[M+K]+

549.94259

189.2

[M+H-H2O]+

493.97669

176.9

[M+HCOO]-

555.97763

193.6

[M+CH3COO]-

569.99328

231.1

[M+Na-2H]-

531.95410

195.1

[M]+

510.97888

181.0

[M]-

510.97998

181.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

356783-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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